Weiyi Gong

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I’m a machine learning researcher with speciality in computational physics. I obtained my PhD in Physics in 2025 at Northeastern University, supervised by Prof. Qimin Yan.

I obtained my BSc in Physics in 2017, MPhil in Physics in 2019 from the Chinese University of Hong Kong.

My PhD research focused on the acceleration of material discovery by combining innovations from condensed matter physics (theoretical and computational) and machine learning.

I’m actively looking for data science and machine learning positions in the industry. I’m really excited to apply my domain knowledge and skills to industrial problems.

news

Jul 29, 2025 I have successfully defended my thesis!
Mar 5, 2023 Attended APS March Meeting 2023 at Las Vegas, Nevada.
Sep 1, 2022 I’m now a PhD candidate in Physics, transferred from Temple University, at Northeastern University, working at the Quantum Materials and Sensors Institute.

selected publications

  1. Sci. Adv.
    Structure Motif–Centric Learning Framework for Inorganic Crystalline Systems
    Huta R. Banjade, Sandro Hauri, Shanshan Zhang, Francesco Ricci, Weiyi Gong, Geoffroy Hautier, Slobodan Vucetic, and Qimin Yan
    arXiv HTML Code
  2. Digit. Discov.
    Incorporation of Density Scaling Constraint in Density Functional Design via Contrastive Representation Learning
    arXiv HTML Code
  3. arXiv
    Graph Transformer Networks for Accurate Band Structure Prediction: An End-to-End Approach
    Weiyi Gong, Tao Sun, Hexin Bai, Jeng-Yuan Tsai, Haibin Ling, and Qimin Yan
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  4. npj Comput. Mater.
    Bridging Deep Learning Force Fields and Electronic Structures with a Physics-Informed Approach
    Yubo Qi, Weiyi Gong, and Qimin Yan
    arXiv HTML Code